GENERAL INFO

Title: 000277833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7NO5
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -739.075838547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1867 -2.5386 1.5049 4.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6857 -93.2103 -83.8168 1.5396 7.6632 3.0414

JOB |

Energies

Energy Value Units
SCF Done: -739.075875476 Eh
Zero-point correction 0.144930 Eh
Thermal correction to Energy 0.158153 Eh
Thermal correction to Enthalpy 0.159097 Eh
Thermal correction to Gibbs Free Energy 0.104221 Eh
Sum of electronic and zero-point Energies -738.930946 Eh
Sum of electronic and thermal Energies -738.917723 Eh
Sum of electronic and thermal Enthalpies -738.916779 Eh
Sum of electronic and thermal Free Energies -738.971654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4444 2.1084 -1.5982 4.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5290 -92.9227 -84.7516 5.7193 -5.5718 1.6500

Report data Creative Commons License
This HTML file Creative Commons License